methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate

C10H8BrFO3 — CID 102234103

IUPACmethyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrFO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyPZJZIJHOHZOJTJ-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate

methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate (PubChem CID 102234103) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate
PubChem CID102234103
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Namemethyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrFO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyPZJZIJHOHZOJTJ-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl benzoylacetate
CID 7170
3-(4-Bromobenzoyl)propionic acid
CID 80646
Ethyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757149
Methyl 2-(4-bromophenyl)acetate
CID 316783
1-(4-Bromophenyl)butane-1,3-dione
CID 432653
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
ethyl (2E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester
CID 179368
Methyl 4-fluorobenzoylacetate
CID 579425
1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 2771477
Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 4164642

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate (CID 102234103) is methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate is COC(=O)C(F)C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate?
The InChIKey is PZJZIJHOHZOJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate?
methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate has a molecular weight of 275.07 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 102234103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).